Molecule

ID:37471

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c1-4-9-7(2)14-15(8(9)3)5-11-13-10(6-18-11)12(16)17/h10-11,13H,4-6H2,1-3H3,(H,16,17)
InChIKey
UZEJRRNNRZLNNF-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1C)CC1SCC(N1)C(=O)O
Isomeric Smiles
n1(nc(c(c1C)CC)C)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7083707
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7616501
LogD (pH = 7.4)
-1.3839761
Log P
-0.7524087
Molar Refractivity
83.0346
Polarizability
27.800606
Polar Surface Area
67.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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